GENERAL INFO

Title: 000264898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1065.89839721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6937 -2.8603 4.6718 5.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7134 -127.5430 -129.7670 16.2666 -1.7052 11.1909

JOB |

Energies

Energy Value Units
SCF Done: -1065.89839374 Eh
Zero-point correction 0.351176 Eh
Thermal correction to Energy 0.373085 Eh
Thermal correction to Enthalpy 0.374029 Eh
Thermal correction to Gibbs Free Energy 0.298314 Eh
Sum of electronic and zero-point Energies -1065.547218 Eh
Sum of electronic and thermal Energies -1065.525309 Eh
Sum of electronic and thermal Enthalpies -1065.524365 Eh
Sum of electronic and thermal Free Energies -1065.600080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9336 2.2063 4.6768 5.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7058 -148.0216 -129.3763 22.7343 -3.4550 -10.1422

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